Dataset
JARVIS_Open_Catalyst_All
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| Name | JARVIS_Open_Catalyst_All |
|---|---|
| Extended ID | JARVIS_Open_Catalyst_All__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_3u17g7ukggi5_0 |
| Description | The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges. |
| Authors |
Lowik Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi Morgane Riviere Kevin Tran Javier Heras-Domingo Caleb Ho Weihua Hu Aini Palizhati Anuroop Sriram Brandon Wood Junwoong Yoon Devi Parikh C. Lawrence Zitnick Zachary Ulissi |
| DOI |
10.60732/198ab33a
https://commons.datacite.org/doi.org/10.60732/198ab33a https://doi.datacite.org/dois/10.60732%2F198ab33a https://doi.org/10.60732/198ab33a Cite as: Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "JARVIS Open Catalyst All." ColabFit, 2023. https://doi.org/10.60732/198ab33a. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ag (1.16%) Al (4.26%) As (2.07%) Au (1.38%) B (0.05%) Bi (0.73%) C (2.12%) Ca (2.0%) Cd (0.65%) Cl (1.03%) Co (1.61%) Cr (1.24%) Cs (0.28%) Cu (1.81%) Fe (1.31%) Ga (2.65%) Ge (2.05%) H (4.17%) Hf (2.91%) Hg (0.55%) In (1.57%) Ir (1.42%) K (0.81%) Mn (1.17%) Mo (1.61%) N (2.47%) Na (1.14%) Nb (1.83%) Ni (2.57%) O (1.15%) Os (0.69%) P (3.06%) Pb (0.76%) Pd (2.85%) Pt (2.44%) Rb (0.47%) Re (0.6%) Rh (2.37%) Ru (1.54%) S (4.87%) Sb (1.34%) Sc (1.7%) Se (2.76%) Si (3.8%) Sn (1.6%) Sr (1.12%) Ta (1.9%) Tc (0.83%) Te (2.08%) Ti (4.01%) Tl (0.54%) V (2.14%) W (0.92%) Y (1.63%) Zn (1.84%) Zr (2.38%) |
| Number of Configurations | 485,269 |
| Number of Atoms | 37,728,919 |
| Links |
https://figshare.com/ndownloader/files/40902845 https://doi.org/10.1021/acscatal.0c04525 https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_3u17g7ukggi5_0 |
| Files | colabfitspec.json |
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